2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol

C25H22N6O — CID 137350411

IUPAC2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol
SMILESOC(Cn1cc(-c2ccccc2)nn1)(Cn1cc(-c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C25H22N6O/c32-25(22-14-8-3-9-15-22,18-30-16-23(26-28-30)20-10-4-1-5-11-20)19-31-17-24(27-29-31)21-12-6-2-7-13-21/h1-17,32H,18-19H2
InChIKeyMXFLCQQWEKAIKC-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.79
Rot. Bonds7

About 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol

2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol (PubChem CID 137350411) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol
PubChem CID137350411
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol
SMILESOC(Cn1cc(-c2ccccc2)nn1)(Cn1cc(-c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C25H22N6O/c32-25(22-14-8-3-9-15-22,18-30-16-23(26-28-30)20-10-4-1-5-11-20)19-31-17-24(27-29-31)21-12-6-2-7-13-21/h1-17,32H,18-19H2
InChIKeyMXFLCQQWEKAIKC-UHFFFAOYSA-N
XLogP3.79
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol?
The IUPAC name of 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol (CID 137350411) is 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol?
The canonical SMILES for 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol is OC(Cn1cc(-c2ccccc2)nn1)(Cn1cc(-c2ccccc2)nn1)c1ccccc1.
What is the InChIKey of 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol?
The InChIKey is MXFLCQQWEKAIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c32-25(22-14-8-3-9-15-22,18-30-16-23(26-28-30)20-10-4-1-5-11-20)19-31-17-24(27-29-31)21-12-6-2-7-13-21/h1-17,32H,18-19H2.
What are the key properties of 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol?
2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol has a molecular weight of 422.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol is sourced from PubChem (CID 137350411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).